1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane)

C71H109N5O4S4 — CID 157247914

About 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane)

1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane) (PubChem CID 157247914) has the molecular formula C71H109N5O4S4 and a molecular weight of 1224.95 g/mol. Its IUPAC name is 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane).

Molecular Properties

• Compound Name: 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane)
• PubChem CID: 157247914
• Molecular Formula: C71H109N5O4S4
• Molecular Weight: 1224.95 g/mol
• Exact Mass: 1223.74
• IUPAC Name: 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane)
• SMILES: C.C.C.C.C.C.CC(C)(C)c1cccc2ncsc12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1csc2ncccc12.CC(C)(C)c1csc2ncsc12.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H14N2.2C11H13NS.C9H11NS2.C8H8O2.C7H6O2.2C4H10.6CH4/c1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-11(2,3)9-7-13-10-8(9)5-4-6-12-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-9(2,3)6-4-11-8-7(6)12-5-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;2*1-4(2)3;;;;;;/h4-8H,1-3H3;2*4-7H,1-3H3;4-5H,1-3H3;1-4H,5-6H2;1-4H,5H2;2*4H,1-3H3;6*1H4
• InChIKey: AVZRNQYKANNACU-UHFFFAOYSA-N
• XLogP: 23.49
• TPSA: 92.89 Ų
• H-Bond Acceptors: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.95
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane)?

The IUPAC name of 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane) (CID 157247914) is 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane).

What is the SMILES notation for 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane)?

The canonical SMILES for 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane) is C.C.C.C.C.C.CC(C)(C)c1cccc2ncsc12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1csc2ncccc12.CC(C)(C)c1csc2ncsc12.CC(C)C.CC(C)C.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.

What is the InChIKey of 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane)?

The InChIKey is AVZRNQYKANNACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.2C11H13NS.C9H11NS2.C8H8O2.C7H6O2.2C4H10.6CH4/c1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-11(2,3)9-7-13-10-8(9)5-4-6-12-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-9(2,3)6-4-11-8-7(6)12-5-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;2*1-4(2)3;;;;;;/h4-8H,1-3H3;2*4-7H,1-3H3;4-5H,1-3H3;1-4H,5-6H2;1-4H,5H2;2*4H,1-3H3;6*1H4.

What are the key properties of 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane)?

1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane) has a molecular weight of 1224.95 g/mol, XLogP of 23.49, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;7-tert-butyl-1,3-benzothiazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;2,3-dihydro-1,4-benzodioxine;methane;bis(2-methylpropane) is sourced from PubChem (CID 157247914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).